magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C42H48MgN4O4-2 — CID 162678594

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 162678594) has the molecular formula C42H48MgN4O4-2 and a molecular weight of 697.17 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 162678594
• Molecular Formula: C42H48MgN4O4-2
• Molecular Weight: 697.17 g/mol
• Exact Mass: 696.35
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCCOC/C=C(\C)CCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C42H49N4O4.Mg/c1-10-14-22(4)16-18-50-17-13-15-29-25(7)32-19-30-23(5)27(11-2)34(43-30)20-31-24(6)28(12-3)35(44-31)21-33-26(8)36-40(46-33)37(39(29)45-32)38(41(36)47)42(48)49-9;/h11,16,19-21,25,29,38H,2,10,12-15,17-18H2,1,3-9H3,(H-,45,46,47);/q-3;+2/p-1/b22-16+,31-20-,32-19-,35-21-;/t25-,29-,38+;/m0./s1
• InChIKey: TUKUOQGWSRHPKJ-FJBDXSHESA-M
• XLogP: 6.20
• TPSA: 109.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.17
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 162678594) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCCOC/C=C(\C)CCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is TUKUOQGWSRHPKJ-FJBDXSHESA-M. The full InChI is InChI=1S/C42H49N4O4.Mg/c1-10-14-22(4)16-18-50-17-13-15-29-25(7)32-19-30-23(5)27(11-2)34(43-30)20-31-24(6)28(12-3)35(44-31)21-33-26(8)36-40(46-33)37(39(29)45-32)38(41(36)47)42(48)49-9;/h11,16,19-21,25,29,38H,2,10,12-15,17-18H2,1,3-9H3,(H-,45,46,47);/q-3;+2/p-1/b22-16+,31-20-,32-19-,35-21-;/t25-,29-,38+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 697.17 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylhex-2-enoxy]propyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 162678594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).